Citation Impact
Citing Papers
Ab Initio Molecular Dynamics Simulations
1996
The Chemical Imagination at Work in Very Tight Places
2007 StandoutNobel
Studies of Proton Translocations in Biological Systems: Simulating Proton Transport in Carbonic Anhydrase by EVB-Based Models
2004 StandoutNobel
Commensurate Water Monolayer at theRuO 2 ( 110 )
2001
Carbon costs and benefits of Indonesian rainforest conversion to plantations
2018 Standout
Reversible Interpenetration in a Metal–Organic Framework Triggered by Ligand Removal and Addition
2012 StandoutNobel
Barren plateaus in quantum neural network training landscapes
2018 Standout
The polymorphism of ice: five unresolved questions
2011
Electrodeposition of hierarchically structured three-dimensional nickel–iron electrodes for efficient oxygen evolution at high current densities
2015 Standout
Quantum-Dynamical Picture of a Multistep Enzymatic Process: Reaction Catalyzed by Phospholipase A2
2000
Bonding in the Superionic Phase of Water
2005
Supercritical Water as a Solvent
2005
Enhanced bistability by guest inclusion in Fe(ii) spin crossover porous coordination polymers
2012 StandoutNobel
Ammonia as a case study for the spontaneous ionization of a simple hydrogen-bonded compound
2014 Standout
The Hydrogen Bond in the Solid State
2002 Standout
Dynamic Ionization of Water under Extreme Conditions
2005
Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials
2007
Applications of surface X-ray scattering to electrochemistry problems
2002
A potential model for the study of ices and amorphous water: TIP4P/Ice
2005 Standout
Structures and spectral signatures of protonated water networks in bacteriorhodopsin
2007
Hydrogen-bond geometry and its isotope effect in crystals with OHO bonds—revisited
2000
First-principles calculations for point defects in solids
2014 Standout
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
2015 Standout
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Porous amorphous carbon models from periodic Gaussian chains of amorphous polymers
2005
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
2010
Computer Simulation of Liquids
2017 Standout
On-the-fly localization of electronic orbitals in Car–Parrinello molecular dynamics
2004
Unveiling the predictive power of static structure in glassy systems
2020 StandoutNobel
Escaping free-energy minima
2002 Standout
Ab initiomolecular dynamics: basic concepts, current trends and novel applications
2002
Water as an Active Constituent in Cell Biology
2007 Standout
Energetics and Dynamics of Enzymatic Reactions
2001 StandoutNobel
A reappraisal of what we have learnt during three decades of computer simulations on water
2002
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
Electron-phonon interactions from first principles
2017 Standout
Interaction of Hydrogen with RuO2(110) Surfaces: Activity Differences between Various Oxygen Species
2006 StandoutNobel
Hierarchically porous materials: synthesis strategies and structure design
2016 Standout
Quantitative field theory of the glass transition
2012 StandoutNobel
Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials
2000
Advances in the Application of Magnetic Nanoparticles for Sensing
2019
Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation
2013
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
2003
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
Effects of High Pressure on Molecules
2000
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
The Structure of Nitromalonamide: A Combined Neutron-Diffraction and Computational Study of a Very Short Hydrogen Bond
1999
Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices
2015 Standout
Ab InitioInfrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice
1998
Anion-exchange membranes in electrochemical energy systems
2014 Standout
Ab initiosimulation of photoinduced transformation of small rings in amorphous silica
2005
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Protonic Diffusion in High-Pressure Ice VII
2002 Science
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
2009
A general purpose model for the condensed phases of water: TIP4P/2005
2005 Standout
Static replica approach to critical correlations in glassy systems
2013 StandoutNobel
Analyzing the errors of DFT approximations for compressed water systems
2014
Electronic structure basic theory and practical methods
2004
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
2007
A review of polymer electrolyte membrane fuel cells: Technology, applications, and needs on fundamental research
2010 Standout
Microwave-Assisted Synthesis in Water as Solvent
2007 Standout
Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces
2006 Standout
The nature of the hydrated excess proton in water
1999 StandoutNature
Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous Coordination Polymer
2013 StandoutNobel
Calculating NMR chemical shifts using the augmented plane-wave method
2014
Maximally localized Wannier functions: Theory and applications
2012 Standout
Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations
2015
Assessment of DFT functionals with NMR chemical shifts
2013
Core structure of a screw dislocation in Ti from density functional theory and classical potentials
2011
Perspectives on Titanium Science and Technology
2013 Standout
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Raman Spectroscopy of DenseH 2 O
1999
STRUCTURAL ENVIRONMENT OF Nb5+ IN DRY AND FLUID-RICH (H2O, F) SILICATE GLASSES: A COMBINED XANES AND EXAFS STUDY
2006
Modeling the mechanics of amorphous solids at different length scale and time scale
2011
Recent Developments in the Methods and Applications of the Bond Valence Model
2009 Standout
The Revealing Role of Pressure in the Condensed Matter Sciences
1998
Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite
2010
Electrocatalytic activity of amorphous RuO2 electrode for oxygen evolution in an aqueous solution
2010 Nobel
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
2017 StandoutNobel
Spontaneous and induced dynamic fluctuations in glass formers. I. General results and dependence on ensemble and dynamics
2007
First-principles simulation: ideas, illustrations and the CASTEP code
2002 Standout
Research Development on Sodium-Ion Batteries
2014 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Transition‐Metal (Co, Ni, and Fe)‐Based Electrocatalysts for the Water Oxidation Reaction
2016 Standout
Hydrogen Transfer Reaction on the Surface of an Oxide Catalyst
2005
Spontaneous and induced dynamic correlations in glass formers. II. Model calculations and comparison to numerical simulations
2007
Magnetic‐Field‐Switchable Laser via Optical Pumping of Rubrene
2021 StandoutNobel
From silicon to RNA: The coming of age of ab initio molecular dynamics
1997
Perovskites in catalysis and electrocatalysis
2017 StandoutScience
Proton-Coupled Electron Transfer
2012 Standout
Quantum nature of the hydrogen bond
2011
Understanding Modern Molecular Dynamics: Techniques and Applications
1999
Shear bands as manifestation of a criticality in yielding amorphous solids
2017 StandoutNobel
Superionic and Metallic States of Water and Ammonia at Giant Planet Conditions
1999 Science
Works of Magali Benoit being referenced
The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length
2005
Reassigning Hydrogen-Bond Centering in Dense Ice
2002
Model of silica glass from combined classical and ab initio molecular-dynamics simulations
2000
First-Principles Calculation of the 17O NMR Parameters of a Calcium Aluminosilicate Glass
2005
Tunnelling and zero-point motion in high-pressure ice
1998 Nature
First-Principles Calculation of the 17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory
2004
Fully Crystalline Faceted Fe–Au Core–Shell Nanoparticles
2015
Quantum effects on phase transitions in high-pressure ice
1998
The role of quantum effects and ionic defects in high-density ice
1999
New High-Pressure Phase of Ice
1996
Structural properties of molten silicates fromab initiomolecular-dynamics simulations: Comparison betweenC a O − A l 2 O 3 − S i O 2 SiO 2
2001
Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations
2002
First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
2004
Core structure of screw dislocations in hcp Ti: an ab initio DFT study
2009
Ab-initiosimulation of phase transformations under pressure
1996